Gaussian 09 GINC-KIMIK2069 CBGUSER 000256824 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.54809999999998 0 1 AuxInfo=1/0/N:11,12,5,4,7,6,10,8,9,1,3,2/E:(1,2)/CRV:9.3,11.1/rA:29ClOO1CCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2;s2s3s6;s1s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14217.inp" -scrdir="/scratch/" chk=000256824.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 10 8 9 9 5 6 13 14 7 15 16 9 17 18 10 19 20 11 12 21 22 23 24 25 26 27 28 29 1.7972 1.4816 1.3716 1.2093 1.533 1.5321 1.1087 1.1112 1.5347 1.1079 1.1078 1.5044 1.112 1.1116 1.5221 1.11 1.1102 1.5189 1.5192 1.1131 1.1054 1.1055 1.0957 1.0999 1.0968 1.0956 1.0978 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 9 9 17 5 5 5 10 10 19 2 2 2 11 11 12 2 2 3 1 1 1 7 7 22 8 8 8 24 24 25 8 8 8 27 27 28 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 12 21 12 21 21 3 6 6 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.4831 111.2222 110.2742 110.4185 109.8147 109.569 105.3795 110.9384 109.9231 109.9593 109.9395 109.9775 105.985 110.9125 110.8439 111.0884 108.3762 110.1764 105.267 110.9307 110.2378 110.2134 110.06 110.0526 105.198 107.9156 102.54 107.0373 114.2177 111.8035 112.5399 122.0962 108.5667 129.3358 108.671 107.1934 107.1971 112.4273 112.4102 108.6799 111.576 110.895 111.7175 107.4727 107.6639 107.2986 111.316 111.2282 111.4665 108.1078 107.8498 106.6673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 8 8 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 5 5 5 19 19 19 20 20 20 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 12 21 3 6 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 79.2837 -159.8154 -41.2031 1.3122 -178.3142 -179.3285 58.8638 -57.4485 -57.2485 -179.0562 64.6314 58.8041 -63.0036 -179.316 -175.1342 -54.6961 61.9713 62.5198 -177.0421 -60.3747 -52.7743 67.6639 -175.6688 -179.7824 58.0491 -57.6399 -57.9844 179.8471 64.1581 58.3482 -63.8202 -179.5093 -150.5155 29.8937 87.5925 -91.9983 -27.0954 153.3139 -179.7136 -61.2227 61.8015 -57.4415 61.0493 -175.9265 58.0503 176.5411 -60.4346 172.6955 -67.5311 52.1161 59.391 179.1643 -61.1884 -69.8541 49.9193 169.5665 -179.4175 59.9528 -58.9533 -62.9565 176.4138 57.5077 65.9188 -54.7109 -173.617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 155 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29705 LenC2= 5262 LenP2D= 17099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.31D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00208 0.00302 0.00341 0.00369 0.00473 0.00484 0.00884 0.02364 0.03548 0.03563 0.03678 0.04144 0.04196 0.04335 0.04560 0.04833 0.04845 0.04906 0.05172 0.05442 0.05638 0.05664 0.05676 0.05774 0.05811 0.07964 0.08191 0.08251 0.08272 0.09237 0.12006 0.12098 0.12162 0.13149 0.14695 0.15704 0.15920 0.15963 0.16003 0.16028 0.16088 0.16224 0.17655 0.19029 0.19505 0.21788 0.21883 0.22123 0.22566 0.23536 0.24865 0.26451 0.28012 0.29011 0.29108 0.30297 0.30457 0.31288 0.31536 0.32110 0.32314 0.32398 0.32485 0.32585 0.32608 0.32698 0.32774 0.32873 0.33016 0.33107 0.33561 0.33784 0.33938 0.34073 0.34204 0.34382 0.34494 0.37168 0.48287 0.94368 RFO step: Lambda=-7.95638382D-09. 1 2 3 0.00269065 0.00000344 0.00000000 0.00000227 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.58373 2.85678 2.63920 2.36937 2.91909 2.91275 2.09234 2.09009 2.92889 2.09797 2.09761 2.87631 2.09653 2.08974 2.88766 2.09107 2.09084 2.90127 2.89107 2.09011 2.08105 2.08098 2.08913 2.08409 2.08727 2.08835 2.08506 2.08673 2.04297 1.95777 1.91515 1.92080 1.91041 1.90553 1.85110 1.95410 1.90933 1.91416 1.91255 1.91236 1.85890 1.96968 1.92453 1.94880 1.87364 1.89545 1.84613 1.94446 1.91533 1.91497 1.91015 1.91054 1.86674 1.89896 1.83693 1.86502 1.99117 1.91909 1.94615 2.15599 1.92646 2.20070 1.93233 1.83263 1.83290 1.96617 1.96603 1.92452 1.91829 1.93389 1.92928 1.88648 1.89040 1.90444 1.91796 1.93556 1.93205 1.89285 1.89194 1.89239 1.42737 -2.71499 -0.64395 0.03640 -3.09679 -3.13420 1.02537 -1.00748 -1.00679 -3.13041 1.11993 1.02383 -1.09979 -3.13263 -3.05367 -0.95854 1.08851 1.09940 -3.08866 -1.04160 -0.91981 1.17532 -3.06081 -3.13492 1.02994 -1.01636 -1.01316 -3.13148 1.10541 1.02051 -1.09781 3.13908 -2.90565 0.24461 1.25341 -1.87951 -0.73511 2.41515 -3.13715 -1.09095 1.09959 -1.01581 1.03039 -3.06226 1.02489 3.07109 -1.02156 3.11682 -1.08252 1.03099 1.07194 -3.12740 -1.01388 -1.12933 0.95452 3.06803 3.11888 1.02626 -1.07505 -1.08397 3.10660 1.00530 1.10305 -0.98957 -3.09087 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00006 0.00005 0.00002 -0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00020 -0.00002 0.00004 -0.00011 -0.00014 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00009 0.00006 0.00004 0.00004 -0.00007 0.00002 0.00003 -0.00008 0.00006 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00005 -0.00004 0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00002 0.00006 0.00009 0.00016 -0.00026 -0.00020 0.00002 0.00005 0.00005 0.00013 0.00015 0.00015 0.00004 0.00006 0.00006 -0.00078 -0.00057 -0.00062 -0.00089 -0.00068 -0.00074 -0.00084 -0.00063 -0.00069 0.00035 0.00033 0.00033 0.00034 0.00032 0.00032 0.00034 0.00032 0.00032 -0.00354 -0.00348 -0.00384 -0.00377 -0.00364 -0.00358 0.00007 0.00010 0.00008 0.00009 0.00012 0.00010 0.00007 0.00010 0.00008 0.00052 0.00047 0.00044 0.00048 0.00043 0.00040 0.00048 0.00043 0.00040 0.00112 0.00109 0.00106 0.00107 0.00104 0.00102 0.00102 0.00099 0.00097 0.00003 0.00000 -0.00004 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00001 -0.00005 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00004 0.00000 -0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00007 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00026 0.00027 0.00023 0.00009 0.00005 -0.00012 -0.00014 -0.00016 -0.00013 -0.00015 -0.00017 -0.00017 -0.00020 -0.00021 -0.00054 -0.00044 -0.00054 -0.00054 -0.00044 -0.00054 -0.00051 -0.00042 -0.00052 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00057 -0.00061 -0.00061 -0.00065 -0.00057 -0.00061 0.00006 0.00004 0.00009 0.00008 0.00006 0.00010 0.00008 0.00006 0.00010 -0.00003 -0.00002 -0.00007 0.00000 0.00001 -0.00004 -0.00006 -0.00005 -0.00009 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00030 0.00030 0.00030 0.00004 -0.00001 0.00000 -0.00004 0.00001 -0.00008 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00010 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00018 -0.00005 0.00010 -0.00012 -0.00019 0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00008 0.00002 0.00000 0.00007 -0.00003 0.00002 -0.00003 -0.00005 0.00008 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00010 -0.00007 0.00004 -0.00005 0.00003 -0.00004 0.00000 0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00032 0.00036 0.00039 -0.00017 -0.00015 -0.00009 -0.00010 -0.00011 0.00000 0.00000 -0.00002 -0.00013 -0.00013 -0.00015 -0.00131 -0.00101 -0.00117 -0.00142 -0.00113 -0.00128 -0.00135 -0.00105 -0.00121 0.00027 0.00024 0.00025 0.00028 0.00025 0.00026 0.00028 0.00025 0.00026 -0.00411 -0.00409 -0.00445 -0.00442 -0.00421 -0.00419 0.00014 0.00014 0.00017 0.00017 0.00017 0.00020 0.00015 0.00016 0.00018 0.00049 0.00044 0.00037 0.00048 0.00044 0.00036 0.00043 0.00038 0.00031 0.00135 0.00131 0.00129 0.00130 0.00126 0.00124 0.00133 0.00129 0.00127 3.58377 2.85677 2.63920 2.36933 2.91910 2.91267 2.09232 2.09011 2.92889 2.09797 2.09761 2.87633 2.09652 2.08979 2.88765 2.09107 2.09084 2.90129 2.89102 2.09011 2.08105 2.08098 2.08913 2.08411 2.08727 2.08836 2.08505 2.08673 2.04299 1.95780 1.91521 1.92072 1.91044 1.90558 1.85101 1.95409 1.90935 1.91416 1.91255 1.91235 1.85890 1.96976 1.92471 1.94874 1.87373 1.89532 1.84594 1.94450 1.91534 1.91495 1.91015 1.91052 1.86674 1.89888 1.83695 1.86502 1.99123 1.91906 1.94617 2.15597 1.92640 2.20078 1.93231 1.83263 1.83288 1.96620 1.96603 1.92453 1.91839 1.93382 1.92932 1.88643 1.89043 1.90440 1.91796 1.93562 1.93202 1.89285 1.89191 1.89240 1.42769 -2.71463 -0.64356 0.03623 -3.09694 -3.13430 1.02527 -1.00759 -1.00679 -3.13041 1.11991 1.02370 -1.09992 -3.13278 -3.05498 -0.95956 1.08734 1.09798 -3.08978 -1.04288 -0.92116 1.17427 -3.06202 -3.13466 1.03018 -1.01611 -1.01288 -3.13123 1.10567 1.02079 -1.09756 3.13934 -2.90976 0.24053 1.24896 -1.88394 -0.73933 2.41096 -3.13701 -1.09081 1.09976 -1.01564 1.03056 -3.06206 1.02504 3.07125 -1.02137 3.11730 -1.08207 1.03136 1.07242 -3.12696 -1.01352 -1.12890 0.95491 3.06835 3.12023 1.02757 -1.07375 -1.08267 3.10786 1.00654 1.10438 -0.98828 -3.08960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.009570 0.002691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.718105e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 10 8 9 9 5 6 13 14 7 15 16 9 17 18 10 19 20 11 12 21 22 23 24 25 26 27 28 29 1.8964 1.5117 1.3966 1.2538 1.5447 1.5414 1.1072 1.106 1.5499 1.1102 1.11 1.5221 1.1094 1.1058 1.5281 1.1065 1.1064 1.5353 1.5299 1.106 1.1012 1.1012 1.1055 1.1029 1.1045 1.1051 1.1034 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 9 9 17 5 5 5 10 10 19 2 2 2 11 11 12 2 2 3 1 1 1 7 7 22 8 8 8 24 24 25 8 8 8 27 27 28 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 12 21 12 21 21 3 6 6 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 117.0536 112.1717 109.7303 110.0536 109.4585 109.1787 106.0604 111.9619 109.3966 109.6732 109.581 109.5702 106.5071 112.8541 110.2675 111.6577 107.3515 108.6011 105.7752 111.4095 109.7405 109.7199 109.4436 109.4657 106.9563 108.8024 105.2483 106.8575 114.0854 109.9557 111.5063 123.5293 110.378 126.0908 110.7141 105.0019 105.0172 112.6535 112.6452 110.2671 109.91 110.8037 110.5396 108.0872 108.3122 109.1164 109.8913 110.8997 110.6985 108.4521 108.4001 108.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 9 9 8 8 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 5 5 5 19 19 19 20 20 20 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 12 21 3 6 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 81.7826 -155.5578 -36.8956 2.0857 -177.4329 -179.5766 58.7493 -57.7243 -57.685 -179.3591 64.1673 58.661 -63.0131 -179.4867 -174.9624 -54.9204 62.367 62.991 -176.9669 -59.6795 -52.7012 67.3409 -175.3717 -179.6177 59.0113 -58.2329 -58.0496 -179.4206 63.3353 58.4709 -62.9 179.8558 -166.4813 14.0154 71.8151 -107.6883 -42.1188 138.3778 -179.7454 -62.5067 63.002 -58.2017 59.037 -175.4544 58.7219 175.9606 -58.5308 178.5805 -62.0237 59.0716 61.4176 -179.1865 -58.0913 -64.7058 54.6901 175.7854 178.6985 58.8001 -61.5955 -62.1067 177.995 57.5993 63.2003 -56.698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:11,12,5,4,7,6,10,8,9,1,3,2/E:(1,2)/CRV:9.3,11.1/rA:29ClOO1CCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2;s2s3s6;s1s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.808781 0.000000 7.937334 2.259742 0.000000 5.224717 3.628841 2.922732 0.000000 4.103021 4.830069 4.405002 1.532967 0.000000 6.575426 2.336365 2.456086 1.532071 2.529340 0.000000 2.701519 6.115627 5.319121 2.527237 1.534732 3.890604 0.000000 10.103935 1.481572 2.734983 4.896649 6.214846 3.739188 7.413932 0.000000 7.723332 1.371576 1.209348 2.501204 3.860610 1.504440 5.027379 2.452444 0.000000 1.797223 7.335780 6.737147 3.878046 2.518162 5.047471 1.522080 8.708221 6.338668 0.000000 10.776880 2.426194 3.174971 5.580564 6.848666 4.363533 8.087020 1.518853 3.109523 9.346569 0.000000 10.948150 2.341024 4.131493 5.853924 7.037047 4.621058 8.291475 1.519195 3.617639 9.498834 2.551061 0.000000 5.310690 3.784676 3.083036 1.108690 2.181064 2.174400 2.757252 4.928824 2.772657 4.175392 5.849394 5.780157 0.000000 5.328773 4.015977 2.669408 1.111177 2.184777 2.173101 2.772925 5.101826 2.692698 4.184748 5.584124 6.267451 1.765605 0.000000 4.417359 5.082794 4.692723 2.175953 1.107860 2.768168 2.177713 6.477288 4.134737 2.751217 6.889294 7.353431 3.098069 2.542836 0.000000 4.416286 4.888434 4.936307 2.176367 1.107793 2.757408 2.178149 6.329831 4.178584 2.754680 7.093720 6.927744 2.550736 3.101855 1.769325 0.000000 6.778444 2.817955 2.988310 2.190020 2.751212 1.111998 4.190514 4.169322 2.134170 5.159747 4.444996 5.079501 3.104738 2.576592 2.525105 3.048223 0.000000 6.817695 2.401516 3.279213 2.192790 2.812409 1.111567 4.225286 3.869233 2.156966 5.221176 4.697794 4.390886 2.533817 3.105910 3.159407 2.580475 1.767222 0.000000 2.866459 6.210345 5.414763 2.764061 2.183104 4.186685 1.109958 7.437149 5.170986 2.169725 8.277775 8.239365 2.528738 3.102338 3.100369 2.547306 4.734502 4.409917 0.000000 2.871986 6.360757 5.189818 2.760511 2.182967 4.191246 1.110192 7.558893 5.132055 2.169807 8.100160 8.595928 3.074602 2.540833 2.548794 3.100629 4.415214 4.768991 1.763695 0.000000 9.991656 2.097683 2.464665 4.882658 6.323398 4.015259 7.350398 1.113053 2.591483 8.739811 2.191264 2.200730 4.733641 4.971111 6.710813 6.528490 4.621810 4.266636 7.255471 7.415100 0.000000 2.372032 7.441050 7.153268 4.230812 2.810539 5.231654 2.196030 8.855910 6.600316 1.105435 9.594522 9.484473 4.428642 4.777638 3.137928 2.588928 5.392340 5.168415 2.550146 3.108437 8.949990 0.000000 2.372117 7.573974 6.983832 4.231318 2.814929 5.240217 2.195855 8.964374 6.573073 1.105484 9.443346 9.806115 4.768806 4.428588 2.590158 3.149823 5.115092 5.489123 3.107956 2.546013 9.085261 1.796350 0.000000 11.808330 3.395227 4.046120 6.609983 7.916381 5.433746 9.122510 2.175169 4.123692 10.410141 1.095674 2.827888 6.809026 6.573366 7.976407 8.159732 5.540190 5.737189 9.270928 9.106633 2.614177 10.662896 10.521981 0.000000 10.329940 2.745587 2.661981 5.242853 6.541608 4.200601 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2.813401 1.098343 6.152140 6.578228 7.306434 6.907283 4.977476 4.346471 8.517178 8.840189 3.114869 9.485328 9.787255 3.167274 3.825090 2.665112 1.773256 1.761556 0.000000 3.3166758 0.1723910 0.1694699 -9.94665 -9.91073 -9.90344 -9.90206 -9.89984 -9.88816 -9.88678 -9.16164 -6.98704 -6.97353 -6.97343 -1.02368 -0.94090 -0.78925 -0.74507 -0.72567 -0.68901 -0.63198 -0.62581 -0.57206 -0.54155 -0.53032 -0.49379 -0.45246 -0.44533 -0.42988 -0.41298 -0.40494 -0.39668 -0.38660 -0.38228 -0.37160 -0.35506 -0.34733 -0.34667 -0.33666 -0.32154 -0.31687 -0.30904 -0.30525 -0.30257 -0.28956 -0.28487 -0.25411 -0.24599 -0.24463 -0.22666 -0.03184 0.01040 0.07146 0.07712 0.08530 0.09107 0.10095 0.11246 0.11573 0.12334 0.12852 0.13543 0.14675 0.15592 0.16275 0.16523 0.17123 0.17829 0.18030 0.18605 0.19324 0.19664 0.20409 0.20865 0.21392 0.23007 0.23505 0.23915 0.25263 0.26664 0.27435 0.27543 0.28424 0.28543 0.29787 0.30300 0.32322 0.32383 0.33321 0.33865 0.34396 0.36467 0.38625 0.39223 0.41563 0.41900 0.44188 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22407 0.97370 1.01200 1.07976 0.92215 1.79109 1.79746 1.80016 0.22837 0.22795 0.22780 0.77391 0.85412 0.88778 0.72364 0.85535 0.90976 1.13237 0.85928 0.94908 0.89374 0.99099 1.20050 1.24527 0.14581 0.38291 0.46530 1.13244 0.85924 0.97249 0.83237 1.30812 1.08204 1.02616 0.43651 0.19553 0.37095 1.17427 0.81427 0.72325 0.61688 0.85085 0.89843 0.91683 0.04872 0.13548 0.20182 1.17428 0.81424 0.72374 0.61519 0.86411 0.89090 0.91030 0.04893 0.14764 0.17411 1.17422 0.81416 0.72405 0.65244 0.86837 0.90293 0.92387 0.08573 0.16775 0.21418 1.17429 0.81424 0.72487 0.59750 0.84978 0.89275 0.92295 0.01695 0.14150 0.18777 1.17448 0.81410 0.75236 0.52123 0.70335 0.91036 0.92445 0.01057 0.07572 0.07146 1.17457 0.81389 0.80654 0.22085 0.87350 0.87312 0.72805 0.03233 0.07646 0.16006 1.17437 0.81412 0.72973 0.77996 0.79229 0.89693 0.93714 0.07564 0.17219 0.26767 1.17420 0.81433 0.72759 0.67677 0.92772 0.93646 0.87117 0.21885 0.23212 0.13027 1.17421 0.81429 0.72779 0.68252 0.91248 0.89560 0.92232 0.19038 0.16810 0.21456 0.51267 0.27714 0.50933 0.26078 0.51403 0.29099 0.51442 0.28968 0.50553 0.25909 0.50614 0.24803 0.51026 0.26656 0.51006 0.26468 0.51097 0.26031 0.51070 0.22978 0.51065 0.22952 0.51180 0.26883 0.51026 0.23327 0.51070 0.26497 0.51220 0.27807 0.51189 0.25574 0.51065 0.26258 -2.7643 2.4399 0.7341 3.7594 -91.9596 -85.1001 -79.1780 3.8500 5.1187 0.6350 -6.5471 0.3125 6.2346 3.8500 5.1187 0.6350 -348.6913 9.1154 -5.8891 -30.6545 15.4662 28.8442 -46.6324 0.2497 -5.3997 -1.1734 -8259.6780 -350.8042 -317.6018 69.3365 490.2957 -56.6495 28.4895 319.8694 31.6400 -1263.9393 -1284.7160 -108.0043 11.6164 102.0652 -15.3349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:11,12,5,4,7,6,10,8,9,1,3,2/E:(1,2)/CRV:9.3,11.1/rA:29ClOO1CCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2;s2s3s6;s1s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.110484 0.000000 8.066371 2.336029 0.000000 5.386423 3.760862 2.902942 0.000000 4.241559 4.954463 4.420546 1.544715 0.000000 6.748705 2.397426 2.477324 1.541359 2.561054 0.000000 2.825153 6.289016 5.329904 2.564979 1.549902 3.940779 0.000000 10.409846 1.511743 2.793362 5.023929 6.344392 3.810577 7.588157 0.000000 7.936381 1.396606 1.253815 2.552425 3.922321 1.522079 5.116107 2.481215 0.000000 1.896428 7.496005 6.767797 3.919673 2.542894 5.103944 1.528086 8.875181 6.428675 0.000000 10.935095 2.477619 3.288611 5.635188 6.913432 4.457565 8.144069 1.535289 3.181440 9.407224 0.000000 11.425051 2.417120 4.196022 6.096663 7.294086 4.769829 8.615862 1.529889 3.683393 9.819251 2.571920 0.000000 5.471033 4.011529 2.981384 1.107221 2.183318 2.176869 2.791322 5.151106 2.825594 4.213266 5.975701 6.150629 0.000000 5.484422 4.086342 2.687309 1.106030 2.186581 2.172370 2.803620 5.162703 2.740824 4.219368 5.532730 6.423571 1.768283 0.000000 4.546142 5.119899 4.758784 2.181229 1.110196 2.794399 2.188166 6.523599 4.184548 2.773506 6.885643 7.495064 3.097867 2.538696 0.000000 4.544814 5.050990 4.930982 2.184663 1.110009 2.790517 2.187888 6.506646 4.235740 2.776616 7.240838 7.251146 2.546271 3.102098 1.779030 0.000000 6.939718 2.728038 3.084790 2.188918 2.776940 1.109436 4.230633 4.119465 2.134196 5.209210 4.445679 5.071756 3.099649 2.564440 2.550031 3.080564 0.000000 7.003549 2.520283 3.246921 2.203816 2.855179 1.105843 4.286480 3.999231 2.147884 5.293127 4.890203 4.626882 2.537221 3.104370 3.195932 2.633095 1.766583 0.000000 2.979134 6.448071 5.386552 2.803118 2.187507 4.235010 1.106547 7.681096 5.266694 2.164538 8.393166 8.659329 2.572928 3.140177 3.102887 2.540731 4.769986 4.467081 0.000000 2.984238 6.498959 5.224134 2.796568 2.187151 4.234942 1.106425 7.691570 5.221654 2.164730 8.084970 8.861210 3.114957 2.579674 2.543522 3.102347 4.444373 4.818556 1.778411 0.000000 10.309527 2.116236 2.450735 4.996607 6.439868 4.045234 7.527003 1.106040 2.578992 8.908226 2.177046 2.191930 4.927762 5.056371 6.763378 6.662232 4.567386 4.308585 7.491617 7.577022 0.000000 2.427007 7.641610 7.177214 4.279297 2.846280 5.302561 2.200924 9.070831 6.699666 1.101245 9.729474 9.869654 4.468379 4.814689 3.176635 2.628361 5.460535 5.260557 2.532896 3.102084 9.143089 0.000000 2.427204 7.689821 7.056556 4.277771 2.850098 5.306999 2.200793 9.083911 6.667413 1.101206 9.464726 10.054693 4.807748 4.465342 2.629407 3.187571 5.179362 5.571904 3.101655 2.529867 9.217519 1.807082 0.000000 11.933904 3.443511 4.084721 6.635783 7.964036 5.511422 9.150419 2.176073 4.159366 10.450288 1.105520 2.841466 6.897436 6.485404 7.965192 8.298974 5.545737 5.920462 9.352608 9.053669 2.545290 10.785615 10.527142 0.000000 10.334608 2.748657 2.772531 5.179961 6.483009 4.210569 7.600959 2.185436 2.947534 8.895177 1.102853 3.521712 5.581472 4.882415 6.423068 6.966795 4.163181 4.870938 7.892069 7.412398 2.493043 9.328309 8.923151 1.787600 0.000000 11.127393 2.721151 3.982308 5.911956 7.023322 4.597683 8.355368 2.183361 3.591668 9.502775 1.104538 2.825148 6.397629 5.878633 6.850548 7.293563 4.351864 4.952827 8.713753 8.343515 3.096266 9.787362 9.458774 1.791508 1.798373 0.000000 12.396642 3.397607 4.866473 7.042481 8.305853 5.773989 9.584163 2.170782 4.565754 10.833025 2.845146 1.105108 7.049988 7.283627 8.515055 8.305679 6.077053 5.694833 9.596021 9.774088 2.552828 10.913818 11.077582 2.668331 3.846905 3.202664 0.000000 11.188657 2.649456 4.381531 5.993615 7.145265 4.745961 8.428513 2.182273 3.806846 9.610312 3.523846 1.103364 5.891155 6.466082 7.478415 6.974545 5.224905 4.403363 8.359576 8.781021 2.526016 9.564339 9.945116 3.851269 4.352104 3.826359 1.791799 0.000000 11.627465 2.670777 4.778754 6.369798 7.414161 4.914742 8.833340 2.180401 4.057926 9.927663 2.822380 1.104249 6.572038 6.747175 7.483189 7.312568 5.009614 4.695597 8.983706 9.120485 3.107710 9.938344 10.069469 3.190226 3.828475 2.626055 1.791931 1.790810 0.000000 3.4540783 0.1637974 0.1610283 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29705 LenC2= 5209 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.40D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -962.606925019116 -962.634605756277 -0.027680737162 -962.833005846477 -0.198400090199 -962.006860020572 0.826145825905 -962.833704666331 -0.826844645759 -962.929650884145 -0.095946217814 -962.931413154753 -0.001762270608 -962.931565637530 -0.000152482777 -962.931585728162 -0.000020090632 -962.931697331700 -0.000111603538 -962.931697235292 0.000000096409 -962.931697437847 -0.000000202556 -962.931697525250 -0.000000087403 -962.931697549031 -0.000000023781 -962.931697549546 -0.000000000515 -962.931697549559 -0.000000000013 -962.931697549590 -0.000000000032 -962.931697550 17 9.596680831916e+02 -3.793682380773e+03 1.107349523468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08756419e+00 9.59918872e-01 2.88825612e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031860394 -0.014810292 -0.012132892 -0.004070055 0.019287443 -0.002746703 0.005213364 -0.068923938 0.002816360 0.001375577 -0.003149041 0.003132809 -0.000157847 -0.001751569 -0.001270606 0.007135672 0.004318144 -0.000676021 -0.002698696 -0.000873003 0.000060329 -0.001269663 0.001405403 -0.004536604 0.000473930 0.055004626 -0.000279106 -0.016731177 0.013805553 0.009499120 -0.000645655 -0.008545462 0.007465003 -0.005889208 0.002189765 -0.005137849 0.000236543 0.001586703 0.000061581 -0.000082159 0.002912686 -0.000179765 -0.000251136 -0.000763226 0.001568042 -0.000263019 0.000955787 -0.001362650 0.000666576 -0.002495807 -0.001053885 -0.001719538 -0.005094343 0.001466361 0.000676916 0.002705754 0.001010475 0.000660417 0.002663798 0.001283501 -0.003403675 0.002390104 0.003309203 -0.001532869 -0.001909965 0.000728192 -0.001895808 -0.000746347 -0.001638308 -0.005997624 -0.002023244 -0.001641808 0.001433030 -0.002405274 -0.000036670 0.000004952 0.006317549 0.000356662 -0.005758762 -0.002830216 -0.000730304 0.001985210 -0.000895985 -0.004007150 0.000644310 0.001674398 0.004672684 0.068923938 0.011124805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.942031677336 -962.942205458106 -0.000173780771 -962.942205849203 -0.000000391097 -962.942398922964 -0.000193073761 -962.942398713354 0.000000209610 -962.942399116225 -0.000000402871 -962.942399128383 -0.000000012157 -962.942399151463 -0.000000023080 -962.942399152599 -0.000000001136 -962.942399152642 -0.000000000043 -962.942399152614 0.000000000028 -962.942399153 11 9.590897538735e+02 -3.765092578014e+03 1.093439029150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.678147 -18.800403 -18.758865 -10.027079 -9.964047 -9.953207 -9.916160 -9.907541 -9.907425 -9.902299 -9.894711 -9.892516 -9.156861 -6.982495 -6.969059 -6.968897 -1.002201 -0.926225 -0.768121 -0.739771 -0.722748 -0.689231 -0.630898 -0.629042 -0.572232 -0.541577 -0.529714 -0.493294 -0.449332 -0.445091 -0.426837 -0.411035 -0.404667 -0.392529 -0.384414 -0.376861 -0.369555 -0.357214 -0.350043 -0.343265 -0.333079 -0.323433 -0.318246 -0.308956 -0.305182 -0.301836 -0.291938 -0.287997 -0.253908 -0.244800 -0.244528 -0.225814 -0.044233 -0.022312 0.056554 0.072833 0.081441 0.088850 0.098548 0.109324 0.113780 0.122101 0.131853 0.135076 0.145180 0.151388 0.161356 0.162910 0.167950 0.172564 0.175092 0.178901 0.185985 0.187274 0.193350 0.204841 0.207393 0.223273 0.232647 0.236044 0.245998 0.262810 0.266780 0.272796 0.279943 0.282845 0.287819 0.298280 0.320286 0.322982 0.328323 0.335704 0.339282 0.358141 0.378569 0.385024 0.406345 0.409999 0.427739 0.442734 0.457414 0.471602 0.474252 0.489602 0.504189 0.506785 0.555806 0.599638 0.636659 0.678716 0.693750 0.717471 0.740263 0.753378 0.813885 0.821140 0.842370 0.844897 0.870879 0.902130 0.919069 0.945983 0.958428 0.968851 0.982698 0.989086 1.001811 1.017814 1.039122 1.056612 1.071752 1.090236 1.110439 1.111626 1.121189 1.130979 1.136668 1.172823 1.204178 1.228317 1.249156 1.266563 1.358326 1.477803 1.666466 1.740823 5.912712 5.914681 5.934278 8.692536 22.396928 22.477233 22.496467 22.560192 22.614114 22.620602 22.626400 22.656387 22.667529 41.517057 41.546442 217.569807 137.017127 29.115644 29.117101 15.957265 15.960886 15.958269 15.955790 15.958240 15.957703 15.958057 15.956190 15.956326 21.398287 20.479853 20.497314 20.497541 2.480626 2.802318 2.064768 1.597192 1.601847 1.788185 1.438408 1.723946 1.725816 1.512398 1.273677 1.538194 1.254519 1.056345 1.110869 1.327828 1.612875 1.250372 1.406022 1.391432 1.428138 1.293076 1.053279 1.373273 1.442286 1.483540 1.254948 1.339406 1.332681 1.516218 1.061532 1.918037 2.308066 2.328212 2.297594 2.415359 2.256314 2.435086 2.290703 1.102540 1.073281 1.042587 1.138820 1.100985 1.132156 1.039999 1.226221 1.321932 1.033995 1.470997 1.040297 1.134563 1.283506 1.523198 1.133074 1.215355 1.100893 1.181476 1.596616 1.355342 1.297241 1.512984 1.647757 1.337845 1.541954 1.518659 1.578689 1.408249 1.286840 1.462239 1.310312 1.353929 1.613169 1.080555 1.422259 1.978525 1.673995 1.527853 1.813252 1.962490 2.319870 2.274630 2.338556 2.404723 2.564599 2.132164 1.262208 2.118430 2.382258 3.015466 2.106809 2.390455 2.581022 2.449234 2.644506 3.223836 2.859679 2.732009 2.530650 2.850520 2.948668 2.870080 2.846477 2.947372 2.838219 3.004240 3.041949 3.182511 3.122994 3.004699 2.559494 2.869698 3.125393 2.662835 2.610752 2.640236 2.567606 2.573119 2.557242 2.629521 2.597519 2.749240 2.855416 2.740402 2.721025 2.775592 2.822537 2.828517 5.080917 5.279900 16.521657 16.528823 16.567091 34.773238 57.406835 57.413890 57.410725 57.408224 57.397266 57.374099 57.396064 57.381424 57.373341 105.849568 105.841447 561.739706 9.590897538735D+02 PT2850.900S 2018-02-23T17:04:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.032874 -0.265249 -0.215850 -0.380795 -0.363435 -0.527698 -0.322617 0.041939 0.240644 -0.640034 -0.709471 -0.702249 0.210187 0.229886 0.194972 0.195906 0.235374 0.245826 0.223181 0.225263 0.228717 0.259521 0.259831 0.219372 0.256463 0.224329 0.209731 0.232363 0.226767 0.00000 -9.95321 -9.91616 -9.90754 -9.90742 -9.90230 -9.89471 -9.89252 -9.15686 -6.98249 -6.96906 -6.96890 -1.00220 -0.92623 -0.76812 -0.73977 -0.72275 -0.68923 -0.63090 -0.62904 -0.57223 -0.54158 -0.52971 -0.49329 -0.44933 -0.44509 -0.42684 -0.41103 -0.40467 -0.39253 -0.38441 -0.37686 -0.36955 -0.35721 -0.35004 -0.34326 -0.33308 -0.32343 -0.31825 -0.30896 -0.30518 -0.30184 -0.29194 -0.28800 -0.25391 -0.24480 -0.24453 -0.22581 -0.04423 -0.02231 0.05655 0.07283 0.08144 0.08885 0.09855 0.10932 0.11378 0.12210 0.13185 0.13508 0.14518 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0.35112 -0.42123 0.35263 0.20168 -0.11433 0.03149 0.02488 -0.00131 -0.26893 0.11507 -0.65603 0.00620 -0.43948 0.27731 0.22215 0.03361 0.08795 -1.19846 0.47744 -0.19025 0.29552 0.57841 0.04350 -0.21099 0.74496 1.44882 -0.34537 -0.63408 -0.28757 -0.97221 -1.04073 0.33454 -0.15158 0.03299 0.12343 0.09167 0.04328 -0.20197 0.05890 0.02632 0.01238 0.04191 -0.00110 -0.00002 0.00090 -0.00324 -0.02027 -0.07730 0.01479 0.00012 0.01497 -0.04467 -0.13515 0.00637 -0.00637 -0.00755 0.00149 -0.00070 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22405 0.97395 1.01223 1.08016 0.92881 1.78895 1.79702 1.80154 0.22892 0.22833 0.22801 0.74176 0.84438 0.90150 0.72458 0.87321 0.95962 1.13243 0.85924 0.95132 0.90905 0.97581 1.18287 1.24913 0.15768 0.38622 0.47318 1.13253 0.85916 0.97556 0.85743 1.31143 1.05045 1.01563 0.45054 0.21278 0.38094 1.17428 0.81427 0.72380 0.61816 0.84088 0.89414 0.92604 0.04446 0.12303 0.21077 1.17430 0.81425 0.72315 0.62512 0.85312 0.88661 0.91308 0.04931 0.14454 0.17510 1.17424 0.81416 0.72463 0.65389 0.85623 0.90210 0.92826 0.08132 0.16725 0.21875 1.17429 0.81425 0.72599 0.59906 0.84002 0.89207 0.93078 0.00914 0.13809 0.19293 1.17451 0.81409 0.75119 0.53342 0.69815 0.89575 0.92642 0.01150 0.07617 0.08033 1.17468 0.81393 0.80657 0.25424 0.85818 0.85469 0.71009 0.03894 0.06693 0.17522 1.17448 0.81409 0.73260 0.78496 0.75478 0.87038 0.95013 0.08220 0.17066 0.26679 1.17423 0.81435 0.72721 0.68300 0.92546 0.92702 0.86533 0.21807 0.21995 0.12937 1.17423 0.81432 0.72656 0.69019 0.89786 0.89579 0.92406 0.17301 0.16825 0.22105 0.51243 0.27505 0.51097 0.26195 0.51302 0.29535 0.51329 0.29334 0.50616 0.25414 0.50785 0.24615 0.51107 0.26648 0.51109 0.26521 0.51325 0.25478 0.51166 0.22943 0.51166 0.22924 0.50784 0.27841 0.50902 0.23810 0.50827 0.27267 0.50789 0.28345 0.50933 0.25905 0.50853 0.26833 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.080869 -0.276936 -0.246460 -0.369822 -0.358587 -0.520849 -0.316617 0.038481 0.246532 -0.601061 -0.684007 -0.685327 0.212525 0.227075 0.191632 0.193372 0.239697 0.245992 0.222448 0.223705 0.231973 0.258903 0.259100 0.213752 0.252872 0.219063 0.208659 0.231613 0.223140 0.00000 -1.31864884e+00 1.01444894e+00 3.27780001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3517 2.5785 0.8331 4.3100 -94.3776 -85.2698 -78.8777 5.1889 3.1877 -0.7328 -8.2026 0.9053 7.2974 5.1889 3.1877 -0.7328 -402.2798 7.8301 -10.5976 -33.7968 20.8916 20.0345 -46.7208 0.7101 -3.9140 0.2740 -8927.8665 -357.6565 -270.8725 163.3931 364.7538 -5.5507 14.0165 247.1607 21.9342 -1339.8735 -1339.5665 -98.5286 4.8363 74.1434 1.2713 0 -962.9423992 5.185E-9 8.015E-6 -6.0984477,0.6730353,5.4254124,3.8578341,2.3699772,-0.5448118 C01 [X(C9H17Cl1O2)] -1.3186488 1.0144489 0.32778 @ 0.000010616 -0.000016329 0.000000912 0.000012275 -0.000013903 0.000008765 -0.000011089 0.000031440 0.000012038 -0.000001911 0.000005872 0.000005186 -0.000002392 0.000003606 -0.000000653 -0.000000612 -0.000011929 -0.000016447 0.000007973 -0.000004683 0.000001914 -0.000017179 0.000015475 -0.000006003 -0.000003321 -0.000017092 -0.000021493 -0.000010324 0.000003001 0.000000864 -0.000009554 0.000012038 -0.000008688 0.000016550 -0.000003788 -0.000003188 0.000000117 -0.000007755 0.000006458 0.000000605 -0.000000445 0.000001847 0.000000416 -0.000002484 -0.000001655 0.000002602 -0.000006002 0.000000492 0.000001338 0.000004694 0.000004153 0.000000122 0.000003458 0.000008842 0.000002723 -0.000006185 0.000005052 -0.000004589 -0.000001455 0.000004878 0.000004117 0.000004980 -0.000001953 0.000001403 -0.000008124 0.000004474 0.000000595 -0.000005529 0.000001510 0.000000080 0.000002147 0.000006502 0.000000709 0.000002112 0.000001320 0.000000033 0.000004136 -0.000002708 -0.000002413 0.000007515 0.000002082 -0.000003350 0.000000238 -0.000006101 0.000004460 0.000004990 -0.000008399 175.54809999999998 AuxInfo=1/0/N:11,12,5,4,7,6,10,8,9,1,3,2/E:(1,2)/CRV:9.3,11.1/rA:29ClOO1CCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2;s2s3s6;s1s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256824 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:11,12,5,4,7,6,10,8,9,1,3,2/E:(1,2)/CRV:9.3,11.1/rA:29ClOO1CCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2;s2s3s6;s1s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15311.inp" -scrdir="/scratch/" chk=000256824-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000043 0.092876 0.031717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.092545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.6213829232 162 368 162 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:11,12,5,4,7,6,10,8,9,1,3,2/E:(1,2)/CRV:9.3,11.1/rA:29ClOO1CCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2;s2s3s6;s1s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.110484 0.000000 8.066371 2.336030 0.000000 5.386423 3.760862 2.902943 0.000000 4.241559 4.954463 4.420546 1.544714 0.000000 6.748705 2.397426 2.477324 1.541359 2.561054 0.000000 2.825153 6.289016 5.329904 2.564979 1.549902 3.940779 0.000000 10.409847 1.511743 2.793362 5.023929 6.344392 3.810577 7.588157 0.000000 7.936381 1.396607 1.253815 2.552425 3.922322 1.522079 5.116107 2.481215 0.000000 1.896428 7.496005 6.767797 3.919672 2.542893 5.103943 1.528085 8.875181 6.428675 0.000000 10.935095 2.477619 3.288611 5.635188 6.913431 4.457565 8.144068 1.535289 3.181440 9.407224 0.000000 11.425052 2.417120 4.196022 6.096664 7.294086 4.769829 8.615862 1.529889 3.683393 9.819251 2.571920 0.000000 5.471033 4.011530 2.981384 1.107221 2.183318 2.176868 2.791323 5.151106 2.825594 4.213265 5.975701 6.150629 0.000000 5.484422 4.086342 2.687309 1.106031 2.186581 2.172370 2.803620 5.162703 2.740824 4.219368 5.532729 6.423571 1.768283 0.000000 4.546142 5.119900 4.758785 2.181229 1.110195 2.794399 2.188166 6.523599 4.184549 2.773505 6.885643 7.495064 3.097867 2.538697 0.000000 4.544814 5.050991 4.930983 2.184662 1.110010 2.790517 2.187888 6.506647 4.235740 2.776616 7.240838 7.251146 2.546271 3.102098 1.779030 0.000000 6.939718 2.728039 3.084791 2.188918 2.776940 1.109436 4.230634 4.119466 2.134196 5.209210 4.445679 5.071757 3.099649 2.564441 2.550032 3.080564 0.000000 7.003549 2.520283 3.246920 2.203816 2.855180 1.105843 4.286480 3.999231 2.147884 5.293127 4.890202 4.626882 2.537220 3.104369 3.195932 2.633095 1.766584 0.000000 2.979134 6.448071 5.386552 2.803118 2.187507 4.235010 1.106547 7.681097 5.266694 2.164537 8.393166 8.659329 2.572928 3.140177 3.102887 2.540731 4.769986 4.467081 0.000000 2.984238 6.498959 5.224134 2.796568 2.187151 4.234942 1.106424 7.691570 5.221654 2.164730 8.084969 8.861210 3.114957 2.579673 2.543522 3.102347 4.444373 4.818555 1.778411 0.000000 10.309527 2.116236 2.450735 4.996607 6.439868 4.045233 7.527004 1.106040 2.578991 8.908226 2.177046 2.191930 4.927762 5.056371 6.763379 6.662232 4.567386 4.308584 7.491617 7.577022 0.000000 2.427007 7.641610 7.177214 4.279297 2.846280 5.302561 2.200924 9.070830 6.699666 1.101245 9.729473 9.869654 4.468379 4.814689 3.176634 2.628361 5.460535 5.260557 2.532896 3.102085 9.143089 0.000000 2.427204 7.689822 7.056556 4.277771 2.850098 5.306999 2.200793 9.083912 6.667413 1.101207 9.464726 10.054694 4.807748 4.465342 2.629407 3.187572 5.179362 5.571905 3.101655 2.529867 9.217519 1.807082 0.000000 11.933904 3.443511 4.084720 6.635783 7.964036 5.511422 9.150418 2.176073 4.159366 10.450288 1.105521 2.841466 6.897436 6.485403 7.965193 8.298974 5.545737 5.920462 9.352608 9.053668 2.545290 10.785615 10.527142 0.000000 10.334609 2.748657 2.772531 5.179961 6.483009 4.210569 7.600959 2.185436 2.947534 8.895176 1.102853 3.521712 5.581472 4.882415 6.423069 6.966795 4.163181 4.870938 7.892069 7.412398 2.493043 9.328308 8.923152 1.787599 0.000000 11.127393 2.721151 3.982307 5.911956 7.023322 4.597684 8.355368 2.183361 3.591668 9.502775 1.104538 2.825148 6.397629 5.878633 6.850548 7.293563 4.351864 4.952827 8.713753 8.343514 3.096266 9.787362 9.458775 1.791507 1.798372 0.000000 12.396642 3.397607 4.866472 7.042481 8.305853 5.773989 9.584163 2.170781 4.565754 10.833024 2.845147 1.105107 7.049987 7.283626 8.515055 8.305679 6.077053 5.694833 9.596021 9.774088 2.552827 10.913818 11.077582 2.668331 3.846905 3.202664 0.000000 11.188657 2.649456 4.381531 5.993615 7.145265 4.745961 8.428513 2.182273 3.806845 9.610312 3.523846 1.103364 5.891154 6.466082 7.478415 6.974545 5.224905 4.403363 8.359576 8.781021 2.526016 9.564339 9.945117 3.851270 4.352104 3.826359 1.791799 0.000000 11.627465 2.670776 4.778754 6.369798 7.414161 4.914742 8.833340 2.180401 4.057926 9.927662 2.822381 1.104249 6.572038 6.747175 7.483190 7.312568 5.009614 4.695597 8.983706 9.120485 3.107709 9.938344 10.069469 3.190227 3.828475 2.626055 1.791931 1.790810 0.000000 C9H17ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:11,12,5,4,7,6,10,8,9,1,3,2/E:(1,2)/CRV:9.3,11.1/rA:29ClOO1CCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2;s2s3s6;s1s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4540779 0.1637974 0.1610283 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29705 LenC2= 5209 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.40D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -962.620073192414 -962.600897374950 0.019175817464 -962.804879195620 -0.203981820670 -962.144667238410 0.660211957210 -962.882442557035 -0.737775318626 -962.940177463191 -0.057734906155 -962.942054198186 -0.001876734995 -962.942211373361 -0.000157175175 -962.942225172296 -0.000013798935 -962.942372256639 -0.000147084343 -962.942372325409 -0.000000068770 -962.942372332406 -0.000000006997 -962.942372451823 -0.000000119417 -962.942372471021 -0.000000019198 -962.942372471543 -0.000000000522 -962.942372471610 -0.000000000067 -962.942372471596 0.000000000013 -962.942372472 17 9.590896950579e+02 -3.765092409909e+03 1.093438959456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340053. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.36D-15 1.11D-09 XBig12= 1.29D+02 3.93D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.36D-15 1.11D-09 XBig12= 5.88D+01 2.53D+00. 87 vectors produced by pass 2 Test12= 6.36D-15 1.11D-09 XBig12= 9.65D-02 3.84D-02. 87 vectors produced by pass 3 Test12= 6.36D-15 1.11D-09 XBig12= 6.88D-05 8.01D-04. 40 vectors produced by pass 4 Test12= 6.36D-15 1.11D-09 XBig12= 3.37D-09 4.53D-06. 3 vectors produced by pass 5 Test12= 6.36D-15 1.11D-09 XBig12= 1.17D-13 3.34D-08. 1 vectors produced by pass 6 Test12= 6.36D-15 1.11D-09 XBig12= 7.64D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.775 -6.817 97.695 3.336 -3.893 87.812 200.364 -18.714 179.342 9.525 -17.529 145.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.300S 2018-02-23T17:08:35.000+01:00 -100.67815 -18.80041 -18.75886 -10.02708 -9.96405 -9.95321 -9.91616 -9.90754 -9.90742 -9.90230 -9.89472 -9.89252 -9.15686 -6.98250 -6.96906 -6.96890 -1.00220 -0.92623 -0.76812 -0.73977 -0.72275 -0.68923 -0.63090 -0.62904 -0.57223 -0.54158 -0.52971 -0.49330 -0.44933 -0.44509 -0.42684 -0.41104 -0.40467 -0.39253 -0.38441 -0.37686 -0.36955 -0.35721 -0.35004 -0.34327 -0.33308 -0.32343 -0.31824 -0.30896 -0.30518 -0.30184 -0.29194 -0.28800 -0.25391 -0.24480 -0.24452 -0.22581 -0.04424 -0.02231 0.05655 0.07283 0.08144 0.08885 0.09855 0.10932 0.11378 0.12210 0.13185 0.13508 0.14516 0.15139 0.16136 0.16291 0.16795 0.17256 0.17509 0.17890 0.18599 0.18727 0.19335 0.20484 0.20740 0.22327 0.23265 0.23605 0.24599 0.26280 0.26678 0.27280 0.27995 0.28284 0.28782 0.29827 0.32029 0.32297 0.32831 0.33570 0.33928 0.35812 0.37857 0.38503 0.40633 0.40999 0.42773 0.44273 0.45741 0.47161 0.47423 0.48964 0.50420 0.50678 0.55579 0.59961 0.63665 0.67872 0.69375 0.71749 0.74027 0.75338 0.81387 0.82111 0.84237 0.84490 0.87087 0.90213 0.91906 0.94599 0.95843 0.96884 0.98270 0.98908 1.00181 1.01781 1.03912 1.05661 1.07175 1.09023 1.11044 1.11163 1.12120 1.13098 1.13667 1.17281 1.20418 1.22831 1.24916 1.26654 1.35832 1.47780 1.66646 1.74081 5.91279 5.91470 5.93424 8.69252 22.39692 22.47723 22.49647 22.56019 22.61411 22.62060 22.62640 22.65639 22.66753 41.51706 41.54644 217.56980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.080881 -0.276869 -0.246424 -0.369813 -0.358548 -0.520847 -0.316556 0.038390 0.246417 -0.601049 -0.683940 -0.685451 0.212520 0.227086 0.191610 0.193359 0.239702 0.245998 0.222418 0.223687 0.231990 0.258892 0.259093 0.213738 0.252886 0.219055 0.208705 0.231637 0.223193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.080881 -0.276869 -0.246424 0.069794 0.026421 -0.035147 0.129550 0.270380 0.246417 -0.083063 0.001739 -0.021916 0.00000 1.33813081e+00 -9.12660189e-01 5.01617959e-01 1.58775500e+02 -6.81673545e+00 9.76948109e+01 3.33602893e+00 -3.89280347e+00 8.78118976e+01 -25.7900 -5.2020 0.0016 0.0019 0.0021 3.3988 19.6769 29.5541 43.2039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.5039 27.6138 42.9949 57.7607 69.9178 94.2498 115.4216 127.5001 137.7009 178.8858 198.8168 211.7306 248.1283 288.4120 354.3313 379.6523 395.5524 432.6807 487.3551 558.3374 665.2962 690.4096 727.6878 758.1288 772.7745 820.6928 877.2476 919.6144 927.7476 930.9053 944.0566 1018.0895 1031.7088 1059.0693 1076.4083 1089.1683 1097.0685 1110.1070 1140.5058 1159.2926 1184.5726 1216.1164 1224.4780 1263.9979 1270.5929 1287.0260 1290.1482 1311.9533 1326.3068 1337.4005 1349.6756 1364.4941 1381.0219 1395.8236 1440.8548 1456.4231 1457.8964 1465.9235 1467.0994 1472.4507 1473.5423 1486.4874 1487.9192 1634.4500 2957.1974 2981.4039 2989.0138 2992.3961 2994.9035 2999.5383 3003.3671 3026.3900 3037.1064 3045.7522 3056.1062 3068.1722 3084.1088 3092.7736 3097.9530 3103.7903 3127.9265 2.4404 3.2313 5.1272 3.5064 4.1008 2.1330 3.4306 3.5424 2.2195 6.2230 1.0530 2.4124 1.3349 3.6568 3.1730 4.2819 3.2862 2.7099 2.9453 2.8673 6.8302 5.1495 1.1180 1.1609 3.5153 1.3153 3.5063 3.5076 1.2337 1.3387 1.3986 4.7989 3.9884 1.2439 2.1572 3.8313 2.0133 1.3820 2.4194 2.0356 1.9082 1.4147 1.2703 1.2281 1.2598 1.0616 1.1210 1.3206 1.4631 1.3581 1.5177 1.7080 1.2583 1.2303 1.0860 1.0986 1.0525 1.0469 1.0681 1.0909 1.0499 1.0988 1.0480 9.7410 1.0587 1.0638 1.0356 1.0359 1.0616 1.0634 1.0950 1.0864 1.0968 1.0563 1.1032 1.1028 1.0994 1.0987 1.1006 1.1006 1.1113 0.0003 0.0015 0.0056 0.0069 0.0118 0.0112 0.0269 0.0339 0.0248 0.1173 0.0245 0.0637 0.0484 0.1792 0.2347 0.3636 0.3029 0.2989 0.4122 0.5266 1.7812 1.4462 0.3488 0.3931 1.2369 0.5220 1.5898 1.7477 0.6256 0.6835 0.7344 2.9306 2.5013 0.8220 1.4726 2.6779 1.4276 1.0034 1.8542 1.6118 1.5776 1.2327 1.1222 1.1560 1.1983 1.0361 1.0994 1.3393 1.5164 1.4312 1.6289 1.8737 1.4139 1.4123 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